AG7088

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RGE5K1Q5QW
EPA CompTox DTXSID201028116

Structure

InChI Key CAYJBRBGZBCZKO-BHGBQCOSSA-N
Smiles CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChI
InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H39FN4O7
Molecular Weight 598.28
AlogP 4.51
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 15.0
Polar Surface Area 163.68
Heavy Atoms 43.0

Cross References

Resources Reference
CAS NUMBER 223537-30-2
NORMAN SUSDAT
FDA SRS RGE5K1Q5QW
PubChem 6440352
CONTENTS